CAS RN: 157642-10-9
CHEMBRDG-BB 5246076
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS157642-10-9
- Purity/Analytical Methods: >99.0%
157642-10-9 / (5-bromofuran-2-yl)-pyrrolidin-1-ylmethanone
Basic Information
CAS
157642-10-9
Multi CAS
No
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
C1CCN(C1)C(=O)C2=CC=C(O2)Br
InChI
InChI=1S/C9H10BrNO2/c10-8-4-3-7(13-8)9(12)11-5-1-2-6-11/h3-4H,1-2,5-6H2
InChIKey
CHXUGJXTWLFHHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.55
TPSA
33.45
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.3
Consensus LogP
2.2
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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